Molecular BiologybioRxivPreprint
Accurate and efficient constrained molecular dynamics of polymers through Newton's method and special purpose code
Lorién López‐Villellas, Carl Christian Kjelgaard Mikkelsen, Juan José Galano‐Frutos…·Pablo García‐Risueño
This paper introduces ILVES-PC, an algorithm for accurately and efficiently imposing constraints in molecular dynamics simulations, achieving significant speedups and improved accuracy over existing methods.
DOI 10.1101/2022.09.28.509839